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PUBCHEM-ZINC01625344

MMsINC code: MMs02816650

Type: Neutral
Formula: C9H10N4O4
SMILES:   O=C1NC(=O)N(c2nc[nH]c12)CC(OCC)=O
InChI:   InChI=1/C9H10N4O4/c1-2-17-5(14)3-13-7-6(10-4-11-7)8(15)12-9(13)16/h4H,2-3H2,1H3,(H,10,11)(H,12,15,16)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-18.3658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.203 g/mol  logS: -1.63569  SlogP: -0.3574  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658205  Sterimol/B1: 2.69191  Sterimol/B2: 3.45147  Sterimol/B3: 4.67265
  Sterimol/B4: 4.86815  Sterimol/L: 13.4765 
 
 Surface and Volume Properties
  Accessible surface: 431.893  Positive charged surface: 297.68  Negative charged surface: 134.212  Volume: 199.875
  Hydrophobic surface: 196.781  Hydrophilic surface: 235.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.